(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 196975
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: Cc1c(OCC(=O)N[C@H](C(=O)O)C)ccc2c1oc(=O)cc2CC
• InChI: InChI=1S/C17H19NO6/c1-4-11-7-15(20)24-16-9(2)13(6-5-12(11)16)23-8-14(19)18-10(3)17(21)22/h5-7,10H,4,8H2,1-3H3,(H,18,19)(H,21,22)/t10-/m0/s1
• InChIKey: UNWQEALVTBLQIQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164252885
• PubChem CID: 907437

CALCULATED PROPERTIES

• Acid pKa: 3.289681
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.368106
• LogD (pH = 7.4): -1.6037295
• Log P: 1.8245373
• Molar Refractivity: 85.318 cm^3
• Polarizability: 32.83741 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds